4-[(dimethylamino)methyl]-3-hydroxy-8-methoxy-6H-benzo[c]chromen-6-one

• ChemBase编号: 199885
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c12oc(=O)c3c(c2ccc(c1CN(C)C)O)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1CN(C)C)O
• InChI: InChI=1S/C17H17NO4/c1-18(2)9-14-15(19)7-6-12-11-5-4-10(21-3)8-13(11)17(20)22-16(12)14/h4-8,19H,9H2,1-3H3
• InChIKey: KHBSYSYYSHHKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-3-hydroxy-8-methoxy-6H-benzo[c]chromen-6-one
• IUPAC传统名: 4-[(dimethylamino)methyl]-3-hydroxy-8-methoxybenzo[c]chromen-6-one

登记号

• PubChem SID: 164255795
• PubChem CID: 5417169

理论计算性质

• Acid pKa: 6.5415072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05067579
• LogD (pH = 7.4): 1.037148
• Log P: 1.0537896
• 摩尔折射率: 83.9259 cm^3
• 极化性: 33.272655 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds